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screen [2013/02/27 11:16] – rkiss | screen [2014/02/10 10:45] – correct collection limit sanmark | ||
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**[[http:// | **[[http:// | ||
- | {{: | + | {{: |
- | + | ||
- | The mcule technology revolutionizes compound selection either for **[[http:// | + | |
+ | The mcule technology revolutionizes compound selection either for **[[http:// | ||
====== When to use ====== | ====== When to use ====== | ||
==== Virtual screening ==== | ==== Virtual screening ==== | ||
+ | The [[https:// | ||
==== Library design ==== | ==== Library design ==== | ||
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====== How to use ====== | ====== How to use ====== | ||
- | Imagine the Workflow Builder as a funnel. | + | Imagine the [[https:// |
+ | |||
+ | ==== Input ==== | ||
+ | |||
+ | At the top, you can specify the **Input** - these will be the molecules loaded into the funnel. You can select on which [[collmanagement|collection]] | ||
+ | |||
+ | ==== Workflow ==== | ||
+ | Then you execute different tools and filters in the **Workflow**. With the [[https:// | ||
+ | By default only one workflow step is displayed. You can add more steps by clicking on the "Add workflow step" button, which can always be found under the last added workflow step on the right. The maximum number of workflow steps you can add into a single workflow is 10. The order of the workflow steps is arbitrary, i.e. any step can be put after any other step. However, when building a screening workflow it makes sense to consider at least two aspects: (i) speed and (ii) usage limits of the steps. For example, the [[basicpropertyfilter|basic property filter]] is a workflow step with no monthly limits and it can reduce the size of the input collection very quickly, while [[dockingvina|Docking (Vina)]] is more computationally intensive and your allowance of the number of input molecules is limited. We therefore suggest that you put the [[basicpropertyfilter|basic property filter]] first and add the [[dockingvina|Docking (Vina)]] step after. Here are some of the available workflow steps ordered by their speed: | ||
- | The mcule database can be searched, screened and filtered by using different | + | [[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[basicpropertyfilter|Property filters]] > [[substructuresearch|Substructure search]] > [[smartsquery|SMARTS query filter]] > [[ftrees|FTrees Visual Similarities]] > [[reos|REOS filter]] > [[chemaxonpropcalc|ChemAxon calculators]] > [[diversitysel|Diversity selection]] > [[dockingvina|Docking (Vina)]] |
- | You can add a name for each workflow | + | To move the workflow steps upwards or downwards in a workflow, you can click on the up or down arrows in the upper right corner |
- | You can select on which [[collmanagement|collection]] | + | All user-built workflows including |
- | The “Maximum hits” field is set to 1,000 by default. If you don't want to limit the number of results, you can delete the number from this field. Note that if you are using the [[freepackage|Free package]], the maximum number of molecules in a single collection is 10, | + | We have prepared |
- | By default only one workflow step is displayed. You can add more steps by clicking on the “Add workflow step” button, which can always be found under the last added workflow step on the right. The maximum number of workflow steps you can add into a single workflow is 10. The order of the workflow steps is arbitrary, i.e. any step can be put after any other step. However, when building a screening | + | * [[https:// |
+ | * [[https:// | ||
+ | * [[https://mcule.com/ | ||
- | [[sampler|Sampler]] > [[exactsearch|Exact search]] > [[similaritysearch|Similarity search]] > [[bulkexactsearch|Bulk exact search]] > [[mculepropertyfilter|Property filters]] > [[substructuresearch|Substructure search]] > [[smartsquery|SMARTS query filter]] > [[reos|REOS filter]] > [[chemaxonpropcalc|ChemAxon calculators]] > [[ftrees|FTrees Visual Similarities]] > [[diversitysel|Diversity selection]] > [[dockingvina|Docking (Vina)]] | ||
- | To move the workflow steps upwards or downwards in a workflow, you can click on the up or down arrows in the upper right corner of each step’s box. If you would like to delete a workflow step, click on the “X” button in the upper right corner of the step box. To display/ | + | ==== Output ==== |
- | All user-built workflows including | + | At the bottom, you can specify the **Output**, number of hits and name of the output collection. You can add a name for each workflow (" |
screen.txt · Last modified: 2024/04/09 08:34 by rkiss